5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine

C17H22N4S2 — CID 135673039

IUPAC5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCC/N=C1/NN=C(c2cc(C)n(Cc3cccs3)c2C)CS1
InChIInChI=1S/C17H22N4S2/c1-4-7-18-17-20-19-16(11-23-17)15-9-12(2)21(13(15)3)10-14-6-5-8-22-14/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,18,20)
InChIKeyJTPWQNWVDWXTII-UHFFFAOYSA-N
MW346.53 g/mol
LogP4.02
Rot. Bonds5

About 5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135673039) has the molecular formula C17H22N4S2 and a molecular weight of 346.53 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135673039
Molecular FormulaC17H22N4S2
Molecular Weight346.53 g/mol
Exact Mass346.13
IUPAC Name5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCC/N=C1/NN=C(c2cc(C)n(Cc3cccs3)c2C)CS1
InChIInChI=1S/C17H22N4S2/c1-4-7-18-17-20-19-16(11-23-17)15-9-12(2)21(13(15)3)10-14-6-5-8-22-14/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,18,20)
InChIKeyJTPWQNWVDWXTII-UHFFFAOYSA-N
XLogP4.02
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135673039) is 5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is CCC/N=C1/NN=C(c2cc(C)n(Cc3cccs3)c2C)CS1.
What is the InChIKey of 5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is JTPWQNWVDWXTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S2/c1-4-7-18-17-20-19-16(11-23-17)15-9-12(2)21(13(15)3)10-14-6-5-8-22-14/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,18,20).
What are the key properties of 5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 346.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135673039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).